Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials

Ding, Wenjun; Zhu, Jianbao; Wang, Zhe; Gao, Yanfei; Xiao, Di; Gu, Yi; Zhang, Zhenyu; Zhu, Wenguang

doi:10.1038/ncomms14956

Title: Prediction of intrinsic two-dimensional ferroelectrics in In₂Se₃ and other III₂-VI₃ van der Waals materials

Journal Article · 06 April 2017 · Nature Communications

DOI: https://doi.org/10.1038/ncomms14956 · OSTI ID:1489368

Ding, Wenjun ^[1]; Zhu, Jianbao ^[2]; Wang, Zhe ^[1];

^[3]; Xiao, Di ^[4]; Gu, Yi ^[5]; Zhang, Zhenyu ^[6]; Zhu, Wenguang ^[1]

Univ. of Science and Technology of China, Hefei (China). Dept. of Physics, International Center for Quantum Design of Functional Materials (ICQD), and Key Lab. of Strongly-Coupled Quantum Matter Physics
Univ. of Science and Technology of China, Hefei (China). Dept. of Physics, International Center for Quantum Design of Functional Materials (ICQD), and Key Lab. of Strongly-Coupled Quantum Matter Physics; Beijing Computational Science Research Center, Beijing (China)
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Physics
Washington State Univ., Pullman, WA (United States). Dept. of Physics and Astronomy
Univ. of Science and Technology of China, Hefei (China). International Center for Quantum Design of Functional Materials (ICQD)

Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In₂Se₃ and other III₂-VI₃ van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In₂Se₃/graphene, exhibiting a tunable Schottky barrier, and In₂Se₃/WSe₂, showing a significant band gap reduction in the combined system. Lastly, these findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center

Sponsoring Organization:: USDOE

OSTI ID:: 1489368

Journal Information:: Nature Communications, Journal Name: Nature Communications Vol. 8; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Prediction of intrinsic two-dimensional ferroelectrics in In₂Se₃ and other III₂-VI₃ van der Waals materials